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front-matter
2
Table of Contents
6
1
12
1.1 Objectives
14
1.2 Optics: An Introduction
14
1.3 Linear optical medium
14
1.4 Theory of non-linear optics
18
1.5 Characterization techniques
22
1.5.1 X-ray diffraction
22
1.5.2 Grain size analysis from XRD
23
1.5.3 Micro-structural characterization
24
1.5.4 Scanning electron microscopy
24
1.5.5 Energy Dispersive X-ray spectroscopy (EDS)
26
1.5.6 UV-Visible spectroscopy
27
1.6 Theoretical framework on charge density
28
1.6.1 Structure factors and electron density
28
1.6.2 Least-squares refinement
30
1.7 X-ray powder refinement technique through Rietveld method
32
1.7.1 The Rietveld strategy
33
1.7.2 Peak shape function
33
1.7.3 Peak width function
34
1.7.4 Profile asymmetry and peak shift
35
1.7.5 Preferred orientation function
36
1.7.6 Refinement procedure
37
1.7.7 Rietveld strategy with JANA2006
38
1.8 Entropy maximized charge density distribution
38
1.8.1 Overview of theoretical explanation of MEM
39
1.8.2 Advantages of maximum entropy method
42
1.8.3 Computational procedure of MEM
43
1.9 Local structure analysis by atomic pair distribution function (PDF)
45
1.9.1 Atomic pair distribution function (PDF)
45
1.9.2 Practical aspects of pair distribution function
46
1.10 A review of the NLO materials chosen for the present investigation
49
1.10.1 Lead molybdate (PbMoO4)
49
1.10.2 Lithium niobate (LiNbO3)
49
1.10.3 Ce doped gadolinium gallium garnet (Ce:Gd3Ga5O12)
49
1.10.4 Calcite (CaCO3)
50
1.10.5 Yb doped calcium fluoride (Yb:CaF2)
50
1.10.6 Aluminium oxide (Al2O3), Cr:Al2O3 and V:Al2O3
51
1.11 Scope of the present work
51
References
52
2
58
2.1 Introduction
59
2.2 Lead molybdate (PbMoO4)
60
2.2.1 Powder X-ray data analysis of PbMoO4
60
2.3 Lithium niobate (LiNbO3)
62
2.3.1 Sample preparation of LiNbO3
62
2.3.2 Powder X-ray analysis of LiNbO3
63
2.4 Gadolinium gallium garnet (Gd3Ga5O12)
65
2.4.1 Sample preparation of Gd3-xCexGa5O12
65
2.4.2 Powder X-ray analysis of Gd3-xCexGa5O12
66
2.5 Calcite (CaCO3)
72
2.5.1 Sample preparation of CaCO3
72
2.5.2 Powder X-ray analysis of CaCO3
73
2.6 Calcium fluoride (CaF2)
76
2.6.1 Sample preparation of Yb doped CaF2
76
2.6.2 Powder X-ray analysis of Yb doped CaF2
76
2.7 Aluminium oxide (Al2O3)
84
2.7.1 Powder X-ray data analysis of Al2O3, Cr:Al2O3 and V:Al2O3
84
2.8 Conclusion
89
References
89
3
91
3.1 Introduction
92
3.1.1 Optical band gap analysis
92
3.1.2 Size and energy dispersive X-ray spectroscopic analysis
93
3.2 Lead molybdate (PbMoO4)
94
3.2.1 Optical band gap analysis of PbMoO4
94
3.2.2 Size and EDS analysis of PbMoO4
95
3.3 Lithium niobate (LiNbO3)
96
3.3.1 Optical band gap analysis of LiNbO3
96
3.3.2 Size and EDS analysis of LiNbO3
98
3.4 Gadolinium gallium garnet (Gd3Ga5O12)
99
3.4.1 Optical band gap analysis of Gd3-xCexGa5O12
99
3.4.2 Size analysis of Gd3-xCexGa5O12
101
3.5 Calcite (CaCO3)
103
3.5.1 Optical band gap analysis of CaCO3
103
3.5.2 Size and EDS analysis of CaCO3
103
3.6 Calcium fluoride (CaF2)
105
3.6.1 Size and EDS analysis of Ca1-xYbxF2
105
3.7 Aluminium oxide (Al2O3)
111
3.7.1 Size and EDS analysis of Al2O3, Cr:Al2O3 and V:Al2O3
111
3.8 Conclusion
114
References
115
4
117
4.1 Introduction
118
4.2 Electron density analysis of PbMoO4
119
4.3 Electron density analysis of LiNbO3
136
4.4 Electron density analysis of Gd3-xCexGa5O12
147
4.5 Electron density analysis of CaCO3
158
4.6 Electron density analysis of Ca1-xYbxF2
169
4.7 Electron density analysis of Al2O3, Cr:Al2O3 and V:Al2O3
174
4.8 Conclusion
178
References
180
5
182
5.1 Introduction
182
5.2 Pair distribution function analysis of PbMoO4
184
5.3 Pair distribution function analysis of LiNbO3
187
5.4 Conclusion
190
References
190
6
192
1. Lead molybdate (PbMoO4)
192
2. Lithium niobate (LiNbO3)
192
3. Ce doped gadolinium gallium garnet (Ce:Gd3Ga5O12)
192
4. Calcite (CaCO3)
193
5. Yb doped calcium fluoride (Yb:CaF2)
193
6. Al2O3, Cr:Al2O3 and V:Al2O3
193
keyword index
194
About the author
195
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